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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure

Trotter–Suzuki decompositions are frequently used in the quantum simulation of quantum chemistry. They transform the evolution operator into a form implementable on a quantum device, while incurring an error—the Trotter error. The Trotter error can be made arbitrarily small by increasing the Trotter number. However, this increases the length of the quantum circuits required, which may be impractical. It is therefore desirable to find methods of reducing the Trotter error through alternate means. The Trotter error is dependent on the order in which individual term unitaries are applied. Due to the factorial growth in the number of possible orderings with respect to the number of terms, finding an optimal strategy for ordering Trotter sequences is difficult. In this paper, we propose three ordering strategies, and assess their impact on the Trotter error incurred. Initially, we exhaustively examine the possible orderings for molecular hydrogen in a STO-3G basis. We demonstrate how the optimal ordering scheme depends on the compatibility graph of the Hamiltonian, and show how it varies with increasing bond length. We then use 44 molecular Hamiltonians to evaluate two strategies based on coloring their incompatibility graphs, while considering the properties of the obtained colorings. We find that the Trotter error for most systems involving heavy atoms, using a reference magnitude ordering, is less than 1 kcal/mol. Relative to this, the difference between ordering schemes can be substantial, being approximately on the order of millihartrees. The coloring-based ordering schemes are reasonably promising—particularly for systems involving heavy atoms—however further work is required to increase dependence on the magnitude of terms. Finally, we consider ordering strategies based on the norm of the Trotter error operator, including an iterative method for generating the new error operator terms added upon insertion of a term into an ordered Hamiltonian.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Physical patterning of high-Q superconducting niobium resonators via ion beam etching

The development of superconducting quantum circuits increasingly involves the exploration of chemically distinct materials and complex multilayered structures. Accelerating this trend may benefit from low-damage, materials-agnostic patterning techniques that are compatible with a broad range of materials. Here, in this work, we investigate the utility of low-energy ion beam etching (IBE), a physical patterning technique, as an alternative to reactive ion etching for fabricating low-loss superconducting resonators. We use niobium (Nb) resonators as a test platform, leveraging their well-characterized performance metrics for benchmarking. To address IBE-induced surface redeposition, we introduce an in situ aluminum capping layer combined with targeted post-fabrication chemical treatment. This strategy yields resonators with internal quality factors as high as 6 × 10 5 in the single-photon regime at 50 mK. These results establish low-energy IBE as a promising patterning technique for superconducting devices, with the potential to accelerate development across chemically diverse and multilayered material platforms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Probabilistic partition of unity networks for high–dimensional regression problems

We explore the probabilistic partition of unity network (PPOU-Net) model in the context of high-dimensional regression problems and propose a general framework focusing on adaptive dimensionality reduction. With the proposed framework, the target function is approximated by a mixture of experts model on a low-dimensional manifold, where each cluster is associated with a fixed-degree polynomial. We present a training strategy that leverages the expectation maximization (EM) algorithm. During the training, we alternate between (i) applying gradient descent to update the DNN coefficients; and (ii) using closed-form formulae derived from the EM algorithm to update the mixture of experts model parameters. Under the probabilistic formulation, step (ii) admits the form of embarrassingly paralleliazable weighted least-squares solves. The PPOU-Nets consistently outperform the baseline fully-connected neural networks of comparable sizes in numerical experiments of various data dimensions. Here, we also explore the proposed model in applications of quantum computing, where the PPOU-Nets act as surrogate models for cost landscapes associated with variational quantum circuits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Absence of Barren Plateaus and Scaling of Gradients in the Energy Optimization of Isometric Tensor Network States

Abstract Vanishing gradients can pose substantial obstacles for high-dimensional optimization problems. Here we consider energy minimization problems for quantum many-body systems with extensive Hamiltonians and finite-range interactions, which can be studied on classical computers or in the form of variational quantum eigensolvers on quantum computers. Barren plateaus correspond to scenarios where the average amplitude of the energy gradient decreases exponentially with increasing system size. This occurs, for example, for quantum neural networks and for brickwall quantum circuits when the depth increases polynomially in the system size. Here we prove that the variational optimization problems for matrix product states, tree tensor networks, and the multiscale entanglement renormalization ansatz are free of barren plateaus. The derived scaling properties for the gradient variance provide an analytical guarantee for the trainability of randomly initialized tensor network states (TNS) and motivate certain initialization schemes. In a suitable representation, unitary tensors that parametrize the TNS are sampled according to the uniform Haar measure. We employ a Riemannian formulation of the gradient based optimizations which simplifies the analytical evaluation.

Barthel, Thomas↗
DOE OSTI2022

Correlation between thickness dependent nanoscale structural chemistry and superconducting properties of ultrathin epitaxial NbN films

NbN-based superconductors have attracted interest for superconducting circuits, quantum computation and high frequency devices. The superconducting properties of NbN films are predominately reliant on the microstructure, therefore, an atomic-level understanding of the structure-chemistry is required to achieve high quality epitaxial NbN films. Here, in this study, the thickness-dependent superconducting properties of NbN films (5, 10, and 50 nm) within NbN/AlN/Al 2 O 3 heterostructures are investigated. NbN and AlN were epitaxially grown by an industrial scale physical vapor deposition technique. The role of nanoscale chemistry on the ultrathin NbN superconducting film is investigated at the atomic level for the first time via atom probe tomography, providing three-dimensional atomic distribution, chemical homogeneity, effect of impurities, specially, in secondary phase formations and interfacial abruptness. The NbN film with 5 nm of thickness demonstrates a superconducting transition temperature of 11.2 K as compared to 50 nm NbN films with a transition temperature of 15.3 K. These thickness dependent variation of superconducting properties are associated with the chemical inhomogeneity in terms of in-plane N:Nb distribution, secondary phase formations and NbN/AlN interfacial abruptness as a function of the NbN films thicknesses. The analysis depicts the interplay between the surface/interface and the superconducting properties of ultrathin NbN films. These results provide insights on material design and growth that will enable the development of optimized superconducting NbN films for quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry

State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space–unitary coupled cluster (LAS–UCC) algorithm iteratively loads a fragment-based multireference wave function onto a quantum computer. Here, in this study, we compare two state preparation methods, quantum phase estimation (QPE) and direct initialization (DI), for each fragment. We test the two state preparation methods on three systems, ranging from a model system, a set of interacting hydrogen molecules, to more realistic chemical problems, like the C–C double bond breaking in transbutadiene and the spin ladder in a bimetallic system. We analyze the impact of QPE parameters, such as the number of ancilla qubits and Trotter steps, on the prepared state. We find a trade-off between the methods, where DI requires fewer resources for smaller fragments, while QPE is more efficient for larger fragments. Our resource estimates highlight the benefits of system fragmentation in state preparation for subsequent quantum chemical calculations. These findings have broad applications for preparing multireference quantum chemical wave functions on quantum circuits that can be used for realistic chemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Wafer-Scale MgB 2 Superconducting Devices

Progress in superconducting device and detector technologies over the past decade has realized practical applications in quantum computers, detectors for far-infrared telescopes, and optical communications. Superconducting thin-film materials, however, have remained largely unchanged, with aluminum still being the material of choice for superconducting qubits and niobium compounds for high-frequency/high kinetic inductance devices. Magnesium diboride (MgB 2 ), known for its highest transition temperature (T c = 39 K) among metallic superconductors, is a viable material for elevated temperature and higher frequency superconducting devices moving toward THz frequencies. However, difficulty in synthesizing wafer-scale thin films has prevented implementation of MgB 2 devices into the application base of superconducting electronics. Here, we report ultrasmooth (<0.5 nm root-mean-square roughness) and uniform MgB 2 thin (<100 nm) films over 100 mm in diameter and present prototype devices fabricated with these films demonstrating key superconducting properties including an internal quality factor over 10 4 at 4.5 K and high tunable kinetic inductance in the order of tens of pH/sq in a 40 nm thick film. This advancement will enable development of elevated temperature, high-frequency superconducting quantum circuits, and devices.

Boron↗
DOE OSTI2019

Coupling a single electron on superfluid helium to a superconducting resonator

Abstract Electrons on helium form a unique two-dimensional system on the interface of liquid helium and vacuum. A small number of trapped electrons on helium exhibits strong interactions in the absence of disorder, and can be used as a qubit. Trapped electrons typically have orbital frequencies in the microwave regime and can therefore be integrated with circuit quantum electrodynamics (cQED), which studies light–matter interactions using microwave photons. Here, we experimentally realize a cQED platform with the orbitals of single electrons on helium. We deterministically trap one to four electrons in a dot integrated with a microwave resonator, allowing us to study the electrons’ response to microwaves. Furthermore, we find a single-electron-photon coupling strength of $$g/2\pi =4.8\pm 0.3$$ g ∕ 2 π = 4.8 ± 0.3 MHz, greatly exceeding the resonator linewidth $$\kappa /2\pi =0.5$$ κ ∕ 2 π = 0.5 MHz. These results pave the way towards microwave studies of Wigner molecules and coherent control of the orbital and spin state of a single electron on helium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

A stress-induced source of phonon bursts and quasiparticle poisoning

Abstract The performance of superconducting qubits is degraded by a poorly characterized set of energy sources breaking the Cooper pairs responsible for superconductivity, creating a condition often called “quasiparticle poisoning”. Both superconducting qubits and low threshold dark matter calorimeters have observed excess bursts of quasiparticles or phonons that decrease in rate with time. Here, we show that a silicon crystal glued to its holder exhibits a rate of low-energy phonon events that is more than two orders of magnitude larger than in a functionally identical crystal suspended from its holder in a low-stress state. The excess phonon event rate in the glued crystal decreases with time since cooldown, consistent with a source of phonon bursts which contributes to quasiparticle poisoning in quantum circuits and the low-energy events observed in cryogenic calorimeters. We argue that relaxation of thermally induced stress between the glue and crystal is the source of these events.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Quantum Zeno Monte Carlo for computing observables

The recent development of logical quantum processors marks a pivotal transition from the noisy intermediate-scale quantum (NISQ) era to the fault-tolerant quantum computing (FTQC) era. These devices have the potential to address classically challenging problems with polynomial computational time using quantum properties. However, they remain susceptible to noise, necessitating noise resilient algorithms. We introduce Quantum Zeno Monte Carlo (QZMC), a classical-quantum hybrid algorithm that demonstrates resilience to device noise and Trotter errors while showing polynomial computational cost for a gapped system. QZMC computes static and dynamic properties without requiring initial state overlap or variational parameters, offering reduced quantum circuit depth.

Han, Mancheon [Korea Institute for Advanced Study ↗
DOE OSTI2025

Unraveling spin entanglement using quantum gates with scanning tunneling microscopy-driven electron spin resonance

Quantum entanglement is a fundamental resource for quantum information processing, and its controlled generation and detection remain key challenges in scalable quantum architectures. Here, we numerically demonstrate the deterministic generation of entangled spin states in a solid-state platform by implementing quantum gates via electron spin resonance combined with scanning tunneling microscopy (ESR-STM). Using two titanium atoms on a MgO/Ag(100) substrate as a model, we construct a two-qubit system whose dynamics are coherently manipulated through tailored microwave pulse sequences. We generate Bell states by implementing a Hadamard gate followed by a controlled-NOT gate, and evaluate its fidelity and concurrence using the quantum-master equation-based code TimeESR. Our results demonstrate that ESR-STM can create entangled states with significant fidelity. This study paves the way for the realization of atom-based quantum circuits and highlights ESR-STM as a powerful tool for probing and engineering entangled states on surfaces.

Switzer, Eric D. [Donostia International Physics C↗
DOE OSTI2023

Engineering of niobium surfaces through accelerated neutral atom beam technology for quantum applications

A major roadblock to scalable quantum computing is phase decoherence and energy relaxation caused by qubits interacting with defect-related two-level systems (TLSs). Native oxides present on the surfaces of superconducting metals used in quantum devices are acknowledged to be a source of TLS that decrease qubit coherence times. Reducing microwave loss by “surface engineering” (i.e., replacing the uncontrolled native oxide of superconducting metals with a thin, stable surface with predictable characteristics) can be a key enabler for pushing performance forward with devices of higher intrinsic quality factor. In this work, we present a novel approach to replace the native oxide of niobium (typically formed in an uncontrolled fashion when its pristine surface is exposed to air) with an engineered oxide, using a room-temperature process that leverages accelerated neutral atom beam (ANAB) technology at 300 mm wafer scale. This ANAB is composed of a mixture of argon and oxygen, with tunable energy per atom, which is rastered across the wafer surface. The ANAB-engineered Nb-oxide thickness was found to vary from 2 to 6 nm depending on ANAB process parameters. The modeling of variable-energy x-ray photoelectron spectroscopy data confirms the thickness and compositional control of Nb surface oxide by the ANAB process. Furthermore, these results correlate well with those from transmission electron microscopy and x-ray reflectometry. Since ANAB is broadly applicable to material surfaces, the present study indicates its promise for modification of the surfaces of superconducting quantum circuits to achieve longer coherence times.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Josephson junction with h -BN tunnel barrier: observation of low critical current noise

Decoherence in quantum bits (qubits) is a major challenge for realizing scalable quantum computing. One of the primary causes of decoherence in qubits and quantum circuits based on superconducting Josephson junctions is the critical current fluctuation. Many efforts have been devoted to suppressing the critical current fluctuation in Josephson junctions. Nonetheless, the efforts have been hindered by the defect-induced trapping states in oxide-based tunnel barriers and the interfaces with superconductors in the traditional Josephson junctions. Motivated by this, along with the recent demonstration of 2D insulator h-BN with exceptional crystallinity and low defect density, we fabricated a vertical NbSe 2 /h-BN/Nb Josephson junction consisting of a bottom NbSe 2 superconductor thin layer and a top Nb superconductor spaced by an atomically thin h-BN layer. Furthermore, we characterized the superconducting current and voltage (I–V) relationships and Fraunhofer pattern of the NbSe 2 /h-BN/Nb junction. Notably, we demonstrated the critical current noise (1/f noise power) in the h-BN-based Josephson device is at least a factor of four lower than that of the previously studied aluminum oxide-based Josephson junctions. Our work offers a strong promise of h-BN as a novel tunnel barrier for high-quality Josephson junctions and qubit applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Tuning microwave losses in superconducting resonators

Abstract The performance of superconducting resonators, particularly cavities for particle accelerators and micro cavities and thin film resonators for quantum computations and photon detectors, has been improved substantially by recent material treatments and technological advances. As a result, the niobium cavities have reached the quality factors Q ∼ 10 11 at 1–2 GHz and 1.5 K and the breakdown radio-frequency (rf) fields H close to the dc superheating field of the Meissner state. These advances raise the questions of whether the state-of-the-art cavities are close to the fundamental limits, what these limits actually are, and to what extent the Q and H limits can be pushed by the materials nano structuring and impurity management. These issues are also relevant for many applications using high-Q thin film resonators, including single-photon detectors and quantum circuits. This topical review outlines basic physical mechanisms of the rf nonlinear surface impedance controlled by quasiparticles, dielectric losses and trapped vortices, as well as the dynamic field limit of the Meissner state. Sections cover methods of engineering an optimum quasiparticle density of states and superfluid density to reduce rf losses and kinetic inductance by pairbreaking mechanisms related to magnetic impurities, rf currents, and proximity-coupled metallic layers at the surface. A section focuses on mechanisms of residual surface resistance, which dominates rf losses at ultra low temperatures. Microwave losses of trapped vortices and their reduction by optimizing the concentration of impurities and pinning potential are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Abatement of ionizing radiation for superconducting quantum devices

Ionizing radiation has been shown to reduce the performance of superconducting quantum circuits. In this report, we evaluate the expected contributions of different sources of ambient radioactivity for typical superconducting qubit experiment platforms. Our assessment of radioactivity inside a typical cryostat highlights the importance of selecting appropriate materials for the experiment components nearest to qubit devices, such as packaging and electrical interconnects. We present a shallow underground facility (30-meter water equivalent) to reduce the flux of cosmic rays and a lead shielded cryostat to abate the naturally occurring radiogenic gamma-ray flux in the laboratory environment. We predict that superconducting qubit devices operated in this facility could experience a reduced rate of correlated multi-qubit errors by a factor of approximately 20 relative to the rate in a typical above-ground, unshielded facility. Finally, we outline overall design improvements that would be required to further reduce the residual ionizing radiation rate, down to the limit of current generation direct detection dark matter experiments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Non-analyticity in holographic complexity near critical points

Abstract The region near a critical point is studied using holographic models of second-order phase transitions. In a previous paper, we argued that the quantum circuit complexity of the vacuum ( C 0 ) is the largest at the critical point. When deforming away from the critical point by a term the complexity C ( τ ) has a piece non-analytic in τ , namely C 0 − C ( τ ) ∼ | τ − τ c | ν ( d − 1 ) + a n a l y t i c . Here, as usual, ν = 1 d − Δ and ξ is the correlation length ξ ∼ | τ − τ c | − ν and there are possible logarithmic corrections to this expression. That was derived using numerical results for the Bose–Hubbard model and general scaling considerations. In this paper, we show that the same is valid in the case of holographic complexity providing evidence that the results are universal, and at the same time providing evidence for holographic computations of complexity.

Physics↗
DOE OSTI2025

The proximity effect and critical field behavior of Re/Al bilayers

Abstract We report the perpendicular critical field H c 2 properties of disordered Re-Al bilayers via magneto-transport measurements. The bilayers consisted of a d Re = 3 nm bottom layer of Re and an upper Al layer with thickness varying between d Al = 0 − 3 nm. We find that in this range of Al thicknesses, the bilayer transition temperature T c increases with increasing Al thickness, although their monolayer counterparts have T c Re > T c Al . Furthermore, H c 2 of the bilayers has a local maximum at an Al coverage of 1.5 nm with a critical field that is 50% larger than that of the standalone 3 nm Re film. At higher Al thicknesses H c 2 drops rapidly but remains more than an order of magnitude greater that that of comparable thickness standalone Al film. Our data show that a thin, disordered Re under-layer can dramatically increase the magnetic field tolerance of the Al over-layer. This would allow one to retain the desirable chemical and metallurgical properties of Al without sacrificing high field compatibility in quantum circuits, such as topological qubit devices and superinductor circuits.

Womack, F. N. (ORCID:0009000810391507)↗